CID 9919809
| Internal ID | d54ebb05-ba37-46e5-9514-1ff133079b00 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (19E,21E,23Z,25Z,27E,29E,31E)-33-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,11,13,37-heptahydroxy-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid |
| SMILES (Canonical) | CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CCCC(CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\2CC3C(C(CC(O3)(CC(CC(CC(CCCC(CC(CC(=O)OC(C(/C=C/C=C/C=C\C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)O)O)C(=O)O)O)N)O |
| InChI | InChI=1S/C58H86N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-43(64)27-40(61)18-16-19-41(62)28-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-46,48-49,51-55,57,61-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4-,8-6-,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,41?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57?,58?/m1/s1 |
| InChI Key | FNCPECYULVHYCJ-PAFCVIRNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C58H86N2O18 |
| Molecular Weight | 1099.30 g/mol |
| Exact Mass | 1098.58756390 g/mol |
| Topological Polar Surface Area (TPSA) | 363.00 Ų |
| XlogP | 1.70 |
| SCHEMBL12781616 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.50% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.27% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.16% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.07% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.73% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.03% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.00% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.84% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.57% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.99% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.72% | 89.00% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 86.11% | 92.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.34% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.21% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.19% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.85% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.54% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.17% | 98.75% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.09% | 91.43% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.53% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.43% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 9919809 |
| LOTUS | LTS0218987 |
| wikiData | Q77506423 |